Version2.5
2022-04-06T03:48:04Z
10.1021/ja902302h
Gaussian16
RevisionB.01
RPOIRIER
12-Feb-2022
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
GDB_13 Smiles: CC#CC1=CC2C=C(C)C=C2C1
RHF
6-31G(d)
(6D,7F)
CC#CC1=CC2C=C(C)C=C2C1
C1[X(C12H12)]
66
C1
204
CC#CC1=CC2C=C(C)C=C2C1
CC#CC1=CC2C(=CC(=C2)C)C1
CC#CC1=CC2C=C(C)C=C2C1
InChIKey=GBCOHRKNOPWVIJ-UHFFFAOYSA-N
InChI=1S/C12H12/c1-3-4-10-7-11-5-9(2)6-12(11)8-10/h5-7,11H,8H2,1-2H3
InChI=1/C12H12/c1-3-4-10-7-11-5-9(2)6-12(11)8-10/h5-7,11H,8H2,1-2H3
CC#CC1=CC2C=C(C)C=C2C1
C01[X(C12H12)]
66
C1
204
CC#CC1=CC2C=C(C)C=C2C1
CCC[C@@H]1C[C@@H]2[C@H](C1)C[C@@H](C2)C
CCC[C@H]1C[C@@H]2C[C@H](C)C[C@@H]2C1
InChIKey=XAXUSPUUZMBZFR-QDMLRJGXSA-N
InChI=1S/C12H22/c1-3-4-10-7-11-5-9(2)6-12(11)8-10/h9-12H,3-8H2,1-2H3/t9-,10-,11-,12+
InChI=1/C12H22/c1-3-4-10-7-11-5-9(2)6-12(11)8-10/h9-12H,3-8H2,1-2H3/t9-,10-,11-,12+
4.609979362611D+02
-2.279628637365D+03
602.7457849887
-461.2944402
1-A
2986.3595
42
162
204
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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11.81073
0.4705 0.0862 0.0919
0.4871
|XX|YY|ZZ|XY|XZ|YZ|
-59.9498 -67.5477 -72.5774 0.4019 0.1991 1.0491
|XX|YY|ZZ|XY|XZ|YZ|
6.7418 -0.8561 -5.8857 0.4019 0.1991 1.0491
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
57.2151 -2.3849 0.1759 -4.1067 1.1722 19.3612 2.2920 0.6897 1.3309 -3.2326
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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0
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
12.4332 54.2858 89.0333 144.7286 176.2773 228.5598 257.9312 276.5172 333.3018 352.1786 424.4086 438.5350 496.1346 599.5132 616.4848 625.5936 641.9564 743.5203 788.4546 872.6483 891.5164 921.2340 958.3638 983.2215 1000.0913 1026.2329 1080.4716 1081.6773 1108.3284 1157.9430 1162.5301 1164.5984 1171.0777 1224.2336 1246.3974 1275.3211 1322.2897 1365.3143 1386.6462 1406.2856 1444.2463 1451.9833 1492.7346 1563.5561 1567.2291 1624.4592 1624.9984 1625.2397 1632.1725 1635.5448 1802.3648 1828.7265 1872.7914 2547.6889 3137.9812 3194.4636 3195.1739 3210.8127 3242.0652 3259.8600 3276.7261 3279.0057 3279.7687 3377.3131 3387.7323 3395.3710
1.0218 3.7661 3.4828 3.3579 1.1251 2.7058 3.0862 3.3634 3.6012 3.6647 4.1082 2.6734 3.7045 4.7672 3.5515 3.8187 2.8637 4.6823 2.8672 3.1065 2.0638 2.1137 1.5385 3.2871 2.0251 2.5259 1.7516 1.9075 1.9577 1.5897 1.3947 1.4003 1.5453 1.8354 1.4931 1.5004 2.2539 1.3003 1.5088 2.1903 2.4670 2.7769 2.2762 1.2427 1.3110 1.0414 1.0414 1.0450 1.1015 1.0657 7.6910 7.6161 7.3438 11.9230 1.0812 1.0457 1.0617 1.0345 1.1016 1.0956 1.1031 1.1032 1.1013 1.0961 1.0957 1.0956
0.0001 0.0065 0.0163 0.0414 0.0206 0.0833 0.1210 0.1515 0.2357 0.2678 0.4360 0.3029 0.5373 1.0095 0.7953 0.8805 0.6953 1.5251 1.0502 1.3938 0.9664 1.0569 0.8326 1.8722 1.1934 1.5673 1.2048 1.3150 1.4169 1.2559 1.1106 1.1189 1.2486 1.6207 1.3666 1.4378 2.3219 1.4281 1.7093 2.5521 3.0318 3.4493 2.9883 1.7899 1.8973 1.6192 1.6202 1.6262 1.7288 1.6796 14.7204 15.0066 15.1757 45.5962 6.2728 6.2872 6.3862 6.2838 6.8222 6.8598 6.9785 6.9884 6.9801 7.3664 7.4089 7.4418
0.0000 0.7746 1.3111 0.7402 0.0874 2.4327 0.5581 3.4197 4.9787 2.2974 1.7681 0.7454 2.6824 4.2476 2.3847 1.6059 8.5455 1.8947 2.1300 12.4974 7.1751 5.2070 8.6140 2.3848 13.9113 19.1140 8.7840 5.1450 3.0679 2.5187 0.3813 0.8928 2.2626 4.3484 3.9974 2.5954 19.2796 5.7567 0.6596 6.8965 9.8239 5.2373 4.8353 17.1272 1.1269 5.1299 5.1564 5.1014 0.5597 5.5523 0.6614 1.2780 15.2313 1.7256 29.4856 65.0010 27.2670 42.5179 34.8833 24.0020 18.8779 17.6103 29.4078 19.1301 15.7124 13.3712
0.1313 3.0579 4.4252 0.6679 0.2171 1.9069 3.1950 1.7498 3.9168 5.7561 6.4218 3.8765 6.2233 14.0489 15.5493 3.1892 2.2506 5.6419 4.6015 1.0097 6.5295 16.8089 6.2280 2.5052 7.4681 15.0931 1.6352 3.8122 6.1279 5.0371 0.8079 0.1826 1.1309 5.0167 6.8202 36.7002 38.5763 10.6715 3.6796 4.5275 11.7235 0.4151 11.1683 41.7060 13.0251 23.5852 23.6125 21.4157 22.0707 23.3319 56.0631 238.1107 7.3182 794.6343 160.3254 80.1643 243.2949 290.5233 104.4352 74.1216 126.2794 119.0621 77.4474 85.2993 95.8473 101.1495
0.7499 0.7320 0.7439 0.7209 0.7382 0.7479 0.7378 0.7255 0.6850 0.5177 0.3568 0.7391 0.6533 0.6377 0.7495 0.2198 0.7380 0.6873 0.7021 0.6175 0.3455 0.3210 0.7404 0.4544 0.7106 0.2771 0.7360 0.5358 0.4303 0.7495 0.7395 0.5132 0.7085 0.3985 0.7316 0.3679 0.3079 0.7499 0.4729 0.6953 0.5799 0.6379 0.6867 0.4708 0.5890 0.7470 0.7412 0.7491 0.6790 0.6834 0.1108 0.2930 0.7283 0.3278 0.2642 0.2857 0.0814 0.0445 0.7431 0.5366 0.7492 0.7491 0.7258 0.3407 0.3186 0.3305
0.8570 0.8452 0.8531 0.8378 0.8494 0.8558 0.8491 0.8409 0.8131 0.6822 0.5260 0.8500 0.7903 0.7788 0.8568 0.3603 0.8492 0.8147 0.8250 0.7635 0.5135 0.4860 0.8508 0.6249 0.8308 0.4339 0.8479 0.6977 0.6017 0.8568 0.8503 0.6783 0.8294 0.5699 0.8450 0.5379 0.4708 0.8571 0.6421 0.8203 0.7341 0.7790 0.8143 0.6402 0.7413 0.8552 0.8513 0.8565 0.8088 0.8119 0.1995 0.4532 0.8428 0.4938 0.4180 0.4444 0.1506 0.0852 0.8526 0.6984 0.8566 0.8566 0.8411 0.5082 0.4832 0.4968
298.150
1.00000
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24
6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
543.08698 4560.77674 4750.53806
1.00000 0.00138 -0.00242 -0.00135 0.99990 0.01415 0.00244 -0.01415 0.99990
1
0.15948 0.01899 0.01823
3.32312 0.39571 0.37990
17.89 78.11 128.10 208.23 253.62 328.85 371.11 397.85 479.55 506.71 610.63 630.95 713.83 862.57 886.98 900.09 923.63 1069.76 1134.41 1255.55 1282.69 1325.45 1378.87 1414.64 1438.91 1476.52 1554.56 1556.29 1594.64 1666.02 1672.62 1675.60 1684.92 1761.40 1793.29 1834.90 1902.48 1964.38 1995.07 2023.33 2077.95 2089.08 2147.71 2249.61 2254.89 2337.23 2338.01 2338.36 2348.33 2353.18 2593.20 2631.13 2694.53 3665.56 4514.86 4596.12 4597.14 4619.64 4664.61 4690.21 4714.48 4717.76 4718.86 4859.20 4874.19 4885.18
0.214276
0.225193
0.226137
0.175565
-461.080164
-461.069248
-461.068303
-461.118875
1.696193D-04
MUNgauss
RevisionA2.1
retrievium
06-Apr-2022
GDB_13 Smiles: CC#CC1=CC2C=C(C)C=C2C1
RHF
6-31G(d)
(6D,10F)
C1
156.093900
|X|Y|Z|
50.423118 16.630193 12.934596
22.135701
8
|36.858105|
|12.975917|36.858105|
|7.166730|16.008028|36.858105|
|4.653542|7.255535|13.267951|36.858105|
|3.805149|5.316457|7.727797|14.323611|36.858105|
|2.985211|3.869727|5.087293|8.107444|12.587713|36.858105|
|2.509684|3.096311|3.811919|5.224066|7.098506|12.627455|36.858105|
|2.346057|2.851370|3.447826|4.581490|5.384220|8.215358|14.298247|36.858105|
|2.010243|2.362451|2.747082|3.397256|3.830460|5.027781|7.486013|12.702026|36.858105|
|2.588008|3.208090|3.963457|5.472437|5.683532|8.209506|8.289294|12.808060|7.253727|36.858105|
|3.023267|3.926633|5.164171|8.246548|8.238466|12.643783|8.097146|8.318980|5.131966|14.374116|36.858105|
|3.772596|5.211943|7.356576|12.442113|8.002834|7.728355|5.184576|5.088288|3.706373|7.270620|12.671918|36.858105|
|17.570755|9.025137|5.937532|4.154336|3.362439|2.748722|2.330297|2.222142|1.921148|2.487725|2.871698|3.620742|0.500000|
|17.567591|9.024756|5.945492|4.148747|3.540190|2.798918|2.419114|2.268133|1.968217|2.462632|2.810816|3.379923|0.301219|0.500000|
|17.567421|9.021053|5.941957|4.146536|3.541766|2.810385|2.368182|2.189982|1.885945|2.379270|2.777086|3.379648|0.301191|0.301232|0.500000|
|3.809806|5.132351|6.817732|8.945621|17.734892|8.297856|6.048740|4.530808|3.439429|4.449821|5.691374|5.581253|0.090962|0.100666|0.100831|0.500000|
|2.799496|3.544689|4.500749|6.530300|8.934109|17.417978|8.989092|6.391717|4.368537|6.308500|8.799928|6.422085|0.071983|0.072084|0.074947|0.192951|0.500000|
|2.330113|2.811106|3.362607|4.330797|5.877781|8.311031|17.730889|8.873027|6.567475|5.699394|5.612806|4.100588|0.059771|0.062974|0.061878|0.156377|0.200917|0.500000|
|2.001569|2.334160|2.685225|3.245645|3.543306|4.341297|5.856625|8.886334|17.525927|6.540721|4.645048|3.537925|0.053392|0.054923|0.051718|0.088980|0.103317|0.144088|0.500000|
|1.873246|2.180230|2.510792|3.064529|3.363240|4.391941|5.878443|8.886410|17.527416|6.458511|4.649847|3.441647|0.050185|0.050640|0.049068|0.083767|0.111908|0.146051|0.302502|0.500000|
|1.911778|2.225236|2.560622|3.108202|3.595452|4.576697|7.025941|8.876942|17.578408|5.408569|4.297475|3.241933|0.050418|0.052308|0.050235|0.093153|0.113602|0.200336|0.301112|0.300922|0.500000|
|2.453685|2.974027|3.560946|4.585073|4.471561|5.657973|5.755881|8.394541|6.496947|17.713623|8.856749|6.202380|0.066686|0.065154|0.062280|0.101467|0.130953|0.122582|0.181190|0.172567|0.133337|0.500000|
|3.814786|5.112005|6.683429|8.709554|5.963291|5.676303|4.376792|4.565780|3.515267|6.609968|8.769950|17.574460|0.104960|0.096085|0.092205|0.126900|0.132738|0.098628|0.096934|0.091078|0.084657|0.177842|0.500000|
|3.646839|4.861229|6.391793|8.786179|6.304835|6.297574|4.378039|4.271053|3.253848|5.750324|8.728742|17.504137|0.099225|0.088564|0.093130|0.132250|0.167539|0.100116|0.085347|0.086673|0.080182|0.142614|0.301745|0.500000|
460.997988
-2279.628780
821.203225
-66.612696
-1064.040263
602.745828
-461.294435
2.000643
4040000000000006
41987648C3FFFFFC
4132A343A186185E
40B00DFFFFFFFFFF
C022000000000000
4133B2A000000000